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CAS 643-78-7 di-pyrrol-2-yl-ethanedione molecular structure lightbox
CAS RN: 643-78-7

di-pyrrol-2-yl-ethanedione

  • Product code: SSC-174068
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 643-78-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

643-78-7 / 1,2-bis(1H-pyrrol-2-yl)ethane-1,2-dione

Standard CAS: 643-78-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
643-78-7
Multi CAS
No
Molecular Formula
C10H8N2O2
Molecular Weight
188.180000
Exact Mass
188.058578
InChI
InChI=1S/C10H8N2O2/c13-9(7-3-1-5-11-7)10(14)8-4-2-6-12-8/h1-6,11-12H
InChIKey
CNYOKYNQIFHEKX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.25
TPSA
65.72

LogP / Solubility

WLOGP
1.41
MLOGP
1.24
XLogP3
1.2
Consensus LogP
1.28
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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